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	hartrees
Energy at 0K	-171.714109
Energy at 298.15K
HF Energy	-171.024654
Nuclear repulsion energy	102.906124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3189	3034	11.76	63.26	0.70	0.82
2	A'	3106	2955	5.63	91.48	0.08	0.14
3	A'	3095	2945	12.20	170.72	0.01	0.01
4	A'	2207	2100	0.01	50.81	0.21	0.34
5	A'	1521	1447	5.10	4.08	0.74	0.85
6	A'	1487	1415	5.15	9.02	0.72	0.84
7	A'	1424	1355	1.56	0.94	0.19	0.32
8	A'	1354	1288	2.91	1.97	0.46	0.63
9	A'	1102	1049	3.19	4.87	0.12	0.21
10	A'	1039	988	0.48	4.36	0.46	0.63
11	A'	854	813	0.05	5.84	0.08	0.15
12	A'	537	511	0.53	1.38	0.23	0.38
13	A'	206	196	3.82	2.18	0.74	0.85
14	A"	3192	3037	10.35	20.73	0.75	0.86
15	A"	3154	3001	0.16	80.26	0.75	0.86
16	A"	1515	1441	7.44	7.33	0.75	0.86
17	A"	1302	1239	0.00	3.01	0.75	0.86
18	A"	1120	1065	0.50	0.09	0.75	0.86
19	A"	791	753	2.57	0.23	0.75	0.86
20	A"	380	362	0.23	1.62	0.75	0.86
21	A"	226	215	0.99	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.557	0.000
C2	0.000	0.822	0.000
C3	-0.766	-0.422	0.000
N4	-1.357	-1.431	0.000
H5	2.047	1.500	0.000
H6	1.796	-0.010	0.881
H7	1.796	-0.010	-0.881
H8	-0.290	1.399	0.877
H9	-0.290	1.399	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5290	2.4737	3.4853	1.0872	1.0870	1.0870	2.1686	2.1686
C2	1.5290		1.4608	2.6302	2.1564	2.1662	2.1662	1.0892	1.0892
C3	2.4737	1.4608		1.1696	3.4068	2.7400	2.7400	2.0767	2.0767
N4	3.4853	2.6302	1.1696		4.4920	3.5686	3.5686	3.1496	3.1496
H5	1.0872	2.1564	3.4068	4.4920		1.7659	1.7659	2.4980	2.4980
H6	1.0870	2.1662	2.7400	3.5686	1.7659		1.7623	2.5167	3.0700
H7	1.0870	2.1662	2.7400	3.5686	1.7659	1.7623		3.0700	2.5167
H8	2.1686	1.0892	2.0767	3.1496	2.4980	2.5167	3.0700		1.7539
H9	2.1686	1.0892	2.0767	3.1496	2.4980	3.0700	2.5167	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.638	C1	C2	H8	110.724
C1	C2	H9	110.724	C2	C1	H5	109.875
C2	C1	H6	110.666	C2	C1	H7	110.666
C2	C3	N4	178.718	C3	C2	H8	108.172
C3	C2	H9	108.172	H5	C1	H6	108.626
H5	C1	H7	108.626	H6	C1	H7	108.323
H8	C2	H9	107.255

All results from a given calculation for C₂H₅CN (ethyl cyanide)

using model chemistry: MP2/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H5CN (ethyl cyanide)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₅CN (ethyl cyanide)